XCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C3 | sing | 1.38Å | 1.35Å | |
| C3 | N5 | doub | 1.32Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | N7 | sing | 1.39Å | 1.35Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C27 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.33Å | 1.33Å | |
| C28 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C24 | sing | 1.53Å | 1.54Å | |
| C14 | O13 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| O13 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.39Å | |
| C15 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C18 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.38Å | |
| O19 | C20 | sing | 1.43Å | 1.42Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C3 | N5 | 120.5° | 119.2° |
| N4 | C3 | N2 | 120.8° | 119.1° |
| C3 | N4 | HN4 | 109.5° | 120.0° |
| C3 | N4 | HN4A | 109.4° | 120.1° |
| N5 | C3 | N2 | 118.7° | 121.6° |
| C3 | N5 | C6 | 119.9° | 120.6° |
| C3 | N2 | C1 | 121.2° | 120.9° |
| N5 | C6 | C8 | 120.6° | 119.0° |
| N5 | C6 | N7 | 115.0° | 120.5° |
| N2 | C1 | C8 | 120.3° | 119.3° |
| N2 | C1 | H1 | 119.8° | 120.3° |
| C1 | C8 | C6 | 119.2° | 118.5° |
| C1 | C8 | C9 | 122.5° | 120.7° |
| C8 | C1 | H1 | 119.9° | 120.4° |
| C6 | C8 | C9 | 118.3° | 120.8° |
| C8 | C6 | N7 | 124.5° | 120.5° |
| C8 | C9 | C10 | 113.0° | 109.5° |
| C8 | C9 | H9 | 108.3° | 109.5° |
| C8 | C9 | H9A | 107.5° | 109.5° |
| C6 | N7 | HN7 | 109.5° | 120.0° |
| C6 | N7 | HN7A | 109.5° | 120.0° |
| C9 | C10 | C11 | 121.1° | 120.2° |
| C9 | C10 | C21 | 119.0° | 120.2° |
| C10 | C9 | H9 | 108.3° | 109.4° |
| C10 | C9 | H9A | 107.5° | 109.4° |
| C11 | C10 | C21 | 119.9° | 119.7° |
| C10 | C11 | C27 | 121.2° | 121.4° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C10 | C21 | C18 | 120.0° | 120.3° |
| C10 | C21 | H21 | 120.0° | 119.9° |
| C27 | C11 | C12 | 119.0° | 118.4° |
| C11 | C27 | C28 | 121.2° | 118.1° |
| C11 | C27 | H27 | 119.4° | 121.0° |
| C11 | C12 | O13 | 119.0° | 118.9° |
| C11 | C12 | C15 | 120.2° | 119.7° |
| C27 | C28 | C14 | 121.5° | 120.1° |
| C28 | C27 | H27 | 119.4° | 120.9° |
| C27 | C28 | H28 | 119.3° | 120.0° |
| C28 | C14 | C24 | 110.7° | 109.2° |
| C28 | C14 | O13 | 113.5° | 110.6° |
| C14 | C28 | H28 | 119.2° | 120.0° |
| C28 | C14 | H14 | 106.7° | 109.3° |
| C24 | C14 | O13 | 112.0° | 109.2° |
| C14 | C24 | C25 | 118.9° | 117.5° |
| C14 | C24 | C26 | 119.2° | 117.5° |
| C24 | C14 | H14 | 108.3° | 109.3° |
| C14 | C24 | H24 | 91.1° | 115.5° |
| C14 | O13 | C12 | 124.0° | 117.1° |
| O13 | C14 | H14 | 105.2° | 109.3° |
| C25 | C24 | C26 | 60.0° | 60.0° |
| C24 | C25 | C26 | 60.0° | 60.0° |
| C25 | C24 | H24 | 135.1° | 117.5° |
| C24 | C25 | H25 | 130.9° | 117.4° |
| C24 | C25 | H25A | 136.0° | 117.5° |
| C24 | C26 | C25 | 59.9° | 60.0° |
| C26 | C24 | H24 | 134.9° | 117.5° |
| C24 | C26 | H26 | 130.9° | 117.4° |
| C24 | C26 | H26A | 136.0° | 117.5° |
| C26 | C25 | H25 | 130.9° | 117.4° |
| C26 | C25 | H25A | 136.0° | 117.6° |
| C25 | C26 | H26 | 130.9° | 117.4° |
| C25 | C26 | H26A | 136.0° | 117.6° |
| O13 | C12 | C15 | 120.8° | 121.4° |
| C12 | C15 | O16 | 125.3° | 120.1° |
| C12 | C15 | C18 | 118.9° | 119.7° |
| O16 | C15 | C18 | 115.7° | 120.2° |
| C15 | O16 | C17 | 121.3° | 117.0° |
| C15 | C18 | C21 | 121.1° | 120.4° |
| C15 | C18 | O19 | 117.9° | 119.8° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.4° |
| O16 | C17 | H17B | 109.5° | 109.5° |
| C21 | C18 | O19 | 121.1° | 119.8° |
| C18 | C21 | H21 | 120.0° | 119.8° |
| C18 | O19 | C20 | 116.0° | 117.0° |
| O19 | C20 | H20 | 109.5° | 109.4° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| O19 | C20 | H20B | 109.5° | 109.4° |
| HN4 | N4 | HN4A | 109.5° | 119.9° |
| HN7 | N7 | HN7A | 109.5° | 120.1° |
| H9 | C9 | H9A | 112.3° | 109.5° |
| H25 | C25 | H25A | 74.7° | 115.6° |
| H26 | C26 | H26A | 74.7° | 115.6° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C3 | N5 | N2 | 179.9° | 179.8° |
| N4 | C3 | N5 | C6 | 179.1° | 179.9° |
| N4 | C3 | N2 | C1 | 178.6° | 179.9° |
| C3 | N4 | HN4 | HN4A | 120.0° | 179.8° |
| N5 | C3 | N2 | C1 | 1.4° | 0.3° |
| C3 | N5 | C6 | C8 | 0.7° | 0.1° |
| C3 | N5 | C6 | N7 | 179.3° | 180.0° |
| N5 | C3 | N4 | HN4 | 42.5° | 0.1° |
| N5 | C3 | N4 | HN4A | 162.5° | 179.7° |
| N2 | C3 | N5 | C6 | 0.8° | 0.3° |
| C3 | N2 | C1 | C8 | 0.4° | 0.1° |
| N2 | C3 | N4 | HN4 | 137.4° | 179.7° |
| N2 | C3 | N4 | HN4A | 17.4° | 0.5° |
| C3 | N2 | C1 | H1 | 179.6° | 179.9° |
| N5 | C6 | C8 | C1 | 1.6° | 0.2° |
| N5 | C6 | C8 | N7 | 180.0° | 179.9° |
| N5 | C6 | C8 | C9 | 177.6° | 180.0° |
| N5 | C6 | N7 | HN7 | 136.0° | 0.0° |
| N5 | C6 | N7 | HN7A | 104.0° | 180.0° |
| N2 | C1 | C8 | H1 | 180.0° | 179.9° |
| N2 | C1 | C8 | C6 | 1.1° | 0.2° |
| N2 | C1 | C8 | C9 | 178.1° | 180.0° |
| C1 | C8 | C6 | C9 | 179.2° | 179.8° |
| C1 | C8 | C6 | N7 | 178.3° | 179.8° |
| C1 | C8 | C9 | C10 | 5.8° | 95.2° |
| C1 | C8 | C9 | H9 | 114.2° | 24.8° |
| C1 | C8 | C9 | H9A | 124.3° | 144.8° |
| C6 | C8 | C9 | C10 | 175.0° | 84.6° |
| C6 | C8 | C1 | H1 | 178.9° | 179.7° |
| C8 | C6 | N7 | HN7 | 44.0° | 179.9° |
| C8 | C6 | N7 | HN7A | 76.0° | 0.1° |
| C6 | C8 | C9 | H9 | 65.0° | 155.4° |
| C6 | C8 | C9 | H9A | 56.5° | 35.4° |
| C9 | C8 | C6 | N7 | 2.4° | 0.1° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 118.4° | 120.0° |
| C8 | C9 | C10 | C11 | 79.4° | 88.0° |
| C8 | C9 | C10 | C21 | 101.0° | 92.2° |
| C9 | C8 | C1 | H1 | 1.9° | 0.1° |
| C8 | C9 | H9 | H9A | 118.6° | 120.1° |
| C6 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| C9 | C10 | C11 | C21 | 179.7° | 179.8° |
| C9 | C10 | C11 | C27 | 1.0° | 0.1° |
| C9 | C10 | C11 | C12 | 178.8° | 180.0° |
| C9 | C10 | C21 | C18 | 179.1° | 179.7° |
| C10 | C9 | H9 | H9A | 118.5° | 119.9° |
| C9 | C10 | C21 | H21 | 0.9° | 0.0° |
| C10 | C11 | C27 | C12 | 179.8° | 179.9° |
| C10 | C11 | C27 | C28 | 171.9° | 163.6° |
| C10 | C11 | C12 | O13 | 175.0° | 180.0° |
| C10 | C11 | C12 | C15 | 3.8° | 0.0° |
| C11 | C10 | C21 | C18 | 0.5° | 0.5° |
| C11 | C10 | C9 | H9 | 40.6° | 32.0° |
| C11 | C10 | C9 | H9A | 162.2° | 152.0° |
| C10 | C11 | C27 | H27 | 8.1° | 16.5° |
| C11 | C10 | C21 | H21 | 179.5° | 179.8° |
| C21 | C10 | C11 | C27 | 178.7° | 179.7° |
| C21 | C10 | C11 | C12 | 1.5° | 0.2° |
| C10 | C21 | C18 | C15 | 0.4° | 0.5° |
| C10 | C21 | C18 | H21 | 180.0° | 179.7° |
| C10 | C21 | C18 | O19 | 178.3° | 179.7° |
| C21 | C10 | C9 | H9 | 139.1° | 147.8° |
| C21 | C10 | C9 | H9A | 17.5° | 27.8° |
| C11 | C27 | C28 | H27 | 180.0° | 179.9° |
| C11 | C27 | C28 | C14 | 0.4° | 0.6° |
| C27 | C11 | C12 | O13 | 4.8° | 0.0° |
| C27 | C11 | C12 | C15 | 176.4° | 179.9° |
| C11 | C27 | C28 | H28 | 179.6° | 179.3° |
| C12 | C11 | C27 | C28 | 7.9° | 16.3° |
| C11 | C12 | O13 | C14 | 7.0° | 33.6° |
| C11 | C12 | O13 | C15 | 178.8° | 179.9° |
| C11 | C12 | C15 | O16 | 178.7° | 180.0° |
| C11 | C12 | C15 | C18 | 3.9° | 0.1° |
| C12 | C11 | C27 | H27 | 172.1° | 163.6° |
| C27 | C28 | C14 | H28 | 180.0° | 179.9° |
| C27 | C28 | C14 | C24 | 137.8° | 89.1° |
| C27 | C28 | C14 | O13 | 10.9° | 31.2° |
| C27 | C28 | C14 | H14 | 104.5° | 151.5° |
| C28 | C14 | C24 | O13 | 127.7° | 121.1° |
| C28 | C14 | C24 | H14 | 116.6° | 119.5° |
| C28 | C14 | O13 | H14 | 116.3° | 120.3° |
| C28 | C14 | C24 | C25 | 168.4° | 65.3° |
| C28 | C14 | C24 | C26 | 98.6° | 133.9° |
| C28 | C14 | O13 | C12 | 14.4° | 48.0° |
| C14 | C28 | C27 | H27 | 179.5° | 179.5° |
| C28 | C14 | C24 | H24 | 46.5° | 80.4° |
| C24 | C14 | O13 | H14 | 117.5° | 119.5° |
| C14 | C24 | C25 | C26 | 109.0° | 107.5° |
| C14 | C24 | C25 | H24 | 125.9° | 145.0° |
| C14 | C24 | C26 | H24 | 126.0° | 145.0° |
| C24 | C14 | O13 | C12 | 140.7° | 72.3° |
| C24 | C14 | C28 | H28 | 42.2° | 91.0° |
| C14 | C24 | C25 | H25 | 11.1° | 0.1° |
| C14 | C24 | C25 | H25A | 124.3° | 145.0° |
| C14 | C24 | C26 | H26 | 131.5° | 145.0° |
| C14 | C24 | C26 | H26A | 18.2° | 0.1° |
| O13 | C14 | C24 | C25 | 40.7° | 173.7° |
| O13 | C14 | C24 | C26 | 29.2° | 105.0° |
| C14 | O13 | C12 | C15 | 171.8° | 146.3° |
| O13 | C14 | C28 | H28 | 169.1° | 148.7° |
| O13 | C14 | C24 | H24 | 174.2° | 40.7° |
| C25 | C24 | C26 | H24 | 125.5° | 107.4° |
| C24 | C25 | C26 | H25 | 120.0° | 107.4° |
| C24 | C25 | C26 | H25A | 126.7° | 107.5° |
| C25 | C24 | C14 | H14 | 74.9° | 54.2° |
| C24 | C25 | H25 | H25A | 138.5° | 145.7° |
| C25 | C24 | C26 | H26 | 120.0° | 107.4° |
| C25 | C24 | C26 | H26A | 126.7° | 107.6° |
| C26 | C24 | C14 | H14 | 144.8° | 14.4° |
| C24 | C26 | H26 | H26A | 138.6° | 145.6° |
| C26 | C25 | H25 | H25A | 138.6° | 145.7° |
| C25 | C26 | H26 | H26A | 138.6° | 145.8° |
| O13 | C12 | C15 | O16 | 2.5° | 0.1° |
| O13 | C12 | C15 | C18 | 174.9° | 180.0° |
| C12 | O13 | C14 | H14 | 101.8° | 168.3° |
| C12 | C15 | O16 | C18 | 177.4° | 179.9° |
| C12 | C15 | O16 | C17 | 48.7° | 92.7° |
| C12 | C15 | C18 | C21 | 1.9° | 0.3° |
| C12 | C15 | C18 | O19 | 179.4° | 180.0° |
| O16 | C15 | C18 | C21 | 179.5° | 179.8° |
| O16 | C15 | C18 | O19 | 1.8° | 0.0° |
| C15 | O16 | C17 | H17 | 2.4° | 56.5° |
| C15 | O16 | C17 | H17A | 122.5° | 63.4° |
| C15 | O16 | C17 | H17B | 117.6° | 176.5° |
| C18 | C15 | O16 | C17 | 133.9° | 87.4° |
| C15 | C18 | C21 | O19 | 178.7° | 179.7° |
| C15 | C18 | O19 | C20 | 174.0° | 180.0° |
| C15 | C18 | C21 | H21 | 179.6° | 179.7° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C21 | C18 | O19 | C20 | 4.7° | 0.2° |
| O19 | C18 | C21 | H21 | 1.7° | 0.0° |
| C18 | O19 | C20 | H20 | 153.8° | 60.0° |
| C18 | O19 | C20 | H20A | 86.2° | 60.0° |
| C18 | O19 | C20 | H20B | 33.8° | 180.0° |
| O19 | C20 | H20 | H20A | 120.0° | 120.0° |
| O19 | C20 | H20 | H20B | 120.0° | 119.9° |
| O19 | C20 | H20A | H20B | 120.0° | 120.0° |
| H27 | C27 | C28 | H28 | 0.5° | 0.6° |
| H28 | C28 | C14 | H14 | 75.5° | 28.4° |
| H14 | C14 | C24 | H24 | 70.2° | 160.1° |
| H24 | C24 | C25 | H25 | 114.8° | 145.0° |
| H24 | C24 | C25 | H25A | 1.6° | 0.0° |
| H24 | C24 | C26 | H26 | 5.5° | 0.0° |
| H24 | C24 | C26 | H26A | 107.8° | 145.0° |
| H25 | C25 | C26 | H26 | 120.0° | 145.1° |
| H25 | C25 | C26 | H26A | 6.7° | 0.0° |
| H25A | C25 | C26 | H26 | 6.7° | 0.1° |
| H25A | C25 | C26 | H26A | 106.6° | 145.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
